(3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

C44H50F2N10O6S4 — CID 24784756

IUPAC(3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SCC(C(=O)Nc3sc(-c4nc(-c5ccc(F)cc5)c(NC(=O)[C@@H]5CS[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)s4)nc3-c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C44H50F2N10O6S4/c1-21(47-3)35(57)49-27-7-5-9-31-55(43(27)61)29(19-63-31)37(59)53-39-33(23-11-15-25(45)16-12-23)51-41(65-39)42-52-34(24-13-17-26(46)18-14-24)40(66-42)54-38(60)30-20-64-32-10-6-8-28(44(62)56(30)32)50-36(58)22(2)48-4/h11-18,21-22,27-32,47-48H,5-10,19-20H2,1-4H3,(H,49,57)(H,50,58)(H,53,59)(H,54,60)/t21-,22-,27-,28-,29-,30?,31+,32+/m0/s1
InChIKeyJNCDWTJVWJOPPI-YRNAWNDMSA-N
MW981.21 g/mol
LogP4.85
Rot. Bonds13

About (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide

(3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (PubChem CID 24784756) has the molecular formula C44H50F2N10O6S4 and a molecular weight of 981.21 g/mol. Its IUPAC name is (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
PubChem CID24784756
Molecular FormulaC44H50F2N10O6S4
Molecular Weight981.21 g/mol
Exact Mass980.28
IUPAC Name(3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SCC(C(=O)Nc3sc(-c4nc(-c5ccc(F)cc5)c(NC(=O)[C@@H]5CS[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)s4)nc3-c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C44H50F2N10O6S4/c1-21(47-3)35(57)49-27-7-5-9-31-55(43(27)61)29(19-63-31)37(59)53-39-33(23-11-15-25(45)16-12-23)51-41(65-39)42-52-34(24-13-17-26(46)18-14-24)40(66-42)54-38(60)30-20-64-32-10-6-8-28(44(62)56(30)32)50-36(58)22(2)48-4/h11-18,21-22,27-32,47-48H,5-10,19-20H2,1-4H3,(H,49,57)(H,50,58)(H,53,59)(H,54,60)/t21-,22-,27-,28-,29-,30?,31+,32+/m0/s1
InChIKeyJNCDWTJVWJOPPI-YRNAWNDMSA-N
XLogP4.85
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.21
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The IUPAC name of (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide (CID 24784756) is (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The canonical SMILES for (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SCC(C(=O)Nc3sc(-c4nc(-c5ccc(F)cc5)c(NC(=O)[C@@H]5CS[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)s4)nc3-c3ccc(F)cc3)N2C1=O.
What is the InChIKey of (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
The InChIKey is JNCDWTJVWJOPPI-YRNAWNDMSA-N. The full InChI is InChI=1S/C44H50F2N10O6S4/c1-21(47-3)35(57)49-27-7-5-9-31-55(43(27)61)29(19-63-31)37(59)53-39-33(23-11-15-25(45)16-12-23)51-41(65-39)42-52-34(24-13-17-26(46)18-14-24)40(66-42)54-38(60)30-20-64-32-10-6-8-28(44(62)56(30)32)50-36(58)22(2)48-4/h11-18,21-22,27-32,47-48H,5-10,19-20H2,1-4H3,(H,49,57)(H,50,58)(H,53,59)(H,54,60)/t21-,22-,27-,28-,29-,30?,31+,32+/m0/s1.
What are the key properties of (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide?
(3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide has a molecular weight of 981.21 g/mol, XLogP of 4.85, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aR)-N-[2-[5-[[(6S,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide is sourced from PubChem (CID 24784756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).